GENERAL INFO

Title: 000292698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrNO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.092134348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4456 -0.8849 0.8086 6.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3924 -97.9426 -100.1711 5.6146 0.8512 6.4124

JOB |

Energies

Energy Value Units
SCF Done: -645.092118561 Eh
Zero-point correction 0.215964 Eh
Thermal correction to Energy 0.230630 Eh
Thermal correction to Enthalpy 0.231574 Eh
Thermal correction to Gibbs Free Energy 0.171320 Eh
Sum of electronic and zero-point Energies -644.876154 Eh
Sum of electronic and thermal Energies -644.861488 Eh
Sum of electronic and thermal Enthalpies -644.860544 Eh
Sum of electronic and thermal Free Energies -644.920799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5022 0.0807 0.8348 6.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0239 -93.2941 -105.3749 5.6143 3.6349 -2.3480

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